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A systematic CI procedure with modified virtual orbitals (1980)

Cooper, Ian L. ; Pounder, Christopher N. M.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 1 (1980), S. 69-75

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Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The use of modified virtual orbitals is studied in a systematic conventional CI procedure which offers considerable potential in regard to convergence and extension to larger systems. The method is applied to the HCN molecule by using 37 basis functions, and analysis of energy expectation values, together with the one-electron density, yields some insight into the physical content of CI wavefunctions.

Additional Material: 4 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540010109

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